Data-Driven Design for Energy Materials

09/02/2021 @ 9:30 AM – 10:30 AM Asia/Singapore Timezone

CA2DM Homely Atmosphere Online Seminars (CHAOS) – First joint with Department of Materials Science & Engineering (NUS) Materials for the Future Zoom Seminar Series

Speaker: Professor Kristin Persson
Affiliation: Department of Materials Science and Engineering (Berkeley Research, University of California)
Host: Assistant Professor Piero Canepa (National University of Singapore)

Abstract Details: Fueled by our abilities to compute materials properties and characteristics orders of magnitude faster than they can be measured and recent advancements in harnessing literature data, we are entering the era of the fourth paradigm of science: data-driven materials design. The Materials Project ( uses supercomputing together with state-of-the-art quantum mechanical theory to compute the properties of all known inorganic materials and beyond, design novel materials and offer the data for free to the community together with online analysis and design algorithms.

The current release contains data derived from quantum mechanical calculations for over 130,000 materials and millions of properties. The resource supports a growing community of data-rich materials research, currently supporting over 160,000 registered users and over 2 million data records served each day through the API. The software infrastructure enables thousands of calculations per week – enabling screening and predictions - for both novel solid as well as molecular species with target properties.

To exemplify our approach we will highlight a few projects related to energy storage applications that have been successfully concluded or are being pursued using the capabilities that have emerged from our approach of data informed materials design. Such projects include i) coatings for high-voltage cathodes ii) a reaction network to understand the solid electrolyte interface formation and iii) discovery of novel electrolyte salts.

About the Speaker:
Kristin Persson is a Professor in Materials Science and Engineering at UC Berkeley with a joint appointment at the Lawrence Berkeley National Laboratory. She is the Director and co-founder of the Materials Project (; one of the most visible of the Materials Genome Initiative (MGI) funded programs attracting over a hundred thousand users worldwide. She is a leader in the MGI community, and is known for her advancement of data-driven materials design and advancement of materials informatics. She is an Associate Editor for Chemistry of Materials and has received the 2018 DOE Secretary of Energy’s Achievement Award, the 2017 TMS Faculty Early Career Award, the 2020 Falling Walls Science and Innovation Management Award, the LBNL Director’s award for Exceptional Scientific Achievement (2013) and she is a 2018 Kavli Fellow. She holds several patents in the clean energy space and has co-authored more than 200 peer-reviewed publications.

Discussants: Asst Prof Piero Canepa (Host, NUS), Prof Aron Walsh (Imperial College), Prof Su Ying Quek (NUS)

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